GENERAL INFO

Title: 000233557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138643
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H8O2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -573.636582146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8890 5.2438 -0.4210 6.5421

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1406 -66.3692 -79.4825 -19.1377 1.1837 0.1398

JOB |

Energies

Energy Value Units
SCF Done: -573.636573244 Eh
Zero-point correction 0.157566 Eh
Thermal correction to Energy 0.167591 Eh
Thermal correction to Enthalpy 0.168535 Eh
Thermal correction to Gibbs Free Energy 0.121764 Eh
Sum of electronic and zero-point Energies -573.479008 Eh
Sum of electronic and thermal Energies -573.468983 Eh
Sum of electronic and thermal Enthalpies -573.468038 Eh
Sum of electronic and thermal Free Energies -573.514809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8989 5.2534 -0.0016 6.5421

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6681 -66.4151 -79.4129 18.8319 0.0011 -0.0143

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